Equation chapter 1 section 1A new method for predicting human hepatic clearance from in vitro experimental data using molecular descriptors

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The present study demonstrated that the information of molecular descriptors of drugs increases the accuracy of predicting human in vivo hepatic clearance from in vitro experimental data in humans and rats. A new method uses not only the experimental data but also the information of molecular descriptors. Predictions for the datasets from hepatocyte experiments and microsome experiments were made by the present method, and the prediction accuracy was compared with those of the previous methods, such as methods using in vitro-in vivo scaling factor and multiple linear regression analysis, that use only the experimental data. Results showed that the present method was the most accurate prediction model with the lowest prediction errors and the strongest correlations. These results suggest that the information of molecular descriptors is significant for predicting the human in vivo pharmacokinetic parameters from in vitro experimental data. This study also demonstrated that in vitro experimental data in humans and rats were important information for predicting human in vivo hepatic clearance, and the additional rat in vivo data were not significant for prediction with the information of molecular descriptors. These results imply that the present method can be useful for high-throughput drug candidate screening by reducing the time and cost in the early stage of the drug discovery process.
Publisher
PHARMACEUTICAL SOC KOREA
Issue Date
2007-02
Language
English
Article Type
Article
Keywords

DRUG CLEARANCE; METABOLIC-CLEARANCE; REGRESSION-ANALYSIS; PERMEABILITY; PARAMETERS; MICROSOMES; DISCOVERY; MONKEY; RAT; DOG

Citation

ARCHIVES OF PHARMACAL RESEARCH, v.30, pp.182 - 190

ISSN
0253-6269
DOI
10.1007/BF02977693
URI
http://hdl.handle.net/10203/91243
Appears in Collection
BiS-Journal Papers(저널논문)
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